1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C59H54FIrN3SSi-2 — CID 167332360

IUPAC1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cc(-c5ccc(F)cc5)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C41H30FN2S.C18H24NSi.Ir/c1-41(2,3)29-19-23-36(34(25-29)27-10-5-4-6-11-27)44-37-15-8-7-14-35(37)43-40(44)33-13-9-12-32-31-22-18-28(24-38(31)45-39(32)33)26-16-20-30(42)21-17-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-12,14-25H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyGRSCKEPFRFNEEB-UHFFFAOYSA-N
MW1076.47 g/mol
LogP15.92
Rot. Bonds8

About 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167332360) has the molecular formula C59H54FIrN3SSi-2 and a molecular weight of 1076.47 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID167332360
Molecular FormulaC59H54FIrN3SSi-2
Molecular Weight1076.47 g/mol
Exact Mass1076.34
IUPAC Name1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cc(-c5ccc(F)cc5)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C41H30FN2S.C18H24NSi.Ir/c1-41(2,3)29-19-23-36(34(25-29)27-10-5-4-6-11-27)44-37-15-8-7-14-35(37)43-40(44)33-13-9-12-32-31-22-18-28(24-38(31)45-39(32)33)26-16-20-30(42)21-17-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-12,14-25H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyGRSCKEPFRFNEEB-UHFFFAOYSA-N
XLogP15.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.47
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167331869
2-(7-tert-butyl-3H-dibenzofuran-3-id-4-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156657113
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670947
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670140
4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166574960
(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659225
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670701
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 176593390
9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156659399
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 176643940
1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);tetrakis(iridium)
CID 158982869

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167332360) is 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cc(-c5ccc(F)cc5)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is GRSCKEPFRFNEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30FN2S.C18H24NSi.Ir/c1-41(2,3)29-19-23-36(34(25-29)27-10-5-4-6-11-27)44-37-15-8-7-14-35(37)43-40(44)33-13-9-12-32-31-22-18-28(24-38(31)45-39(32)33)26-16-20-30(42)21-17-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-12,14-25H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1076.47 g/mol, XLogP of 15.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167332360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).